benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate

C32H31ClN4O2 — CID 51341295

IUPACbenzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl)C(=O)On1nnc2ccccc21
InChIInChI=1S/C32H31ClN4O2/c1-4-23(3)30(31(38)39-37-29-17-11-10-16-28(29)35-36-37)34-32(24-12-6-5-7-13-24,25-20-18-22(2)19-21-25)26-14-8-9-15-27(26)33/h5-21,23,30,34H,4H2,1-3H3/t23-,30-,32?/m0/s1
InChIKeyLRALUUXQMZGECW-BYKCBHBLSA-N
MW539.08 g/mol
LogP6.34
Rot. Bonds9

About benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate

benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate (PubChem CID 51341295) has the molecular formula C32H31ClN4O2 and a molecular weight of 539.08 g/mol. Its IUPAC name is benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate
PubChem CID51341295
Molecular FormulaC32H31ClN4O2
Molecular Weight539.08 g/mol
Exact Mass538.21
IUPAC Namebenzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl)C(=O)On1nnc2ccccc21
InChIInChI=1S/C32H31ClN4O2/c1-4-23(3)30(31(38)39-37-29-17-11-10-16-28(29)35-36-37)34-32(24-12-6-5-7-13-24,25-20-18-22(2)19-21-25)26-14-8-9-15-27(26)33/h5-21,23,30,34H,4H2,1-3H3/t23-,30-,32?/m0/s1
InChIKeyLRALUUXQMZGECW-BYKCBHBLSA-N
XLogP6.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate?
The IUPAC name of benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate (CID 51341295) is benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate.
What is the SMILES notation for benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate?
The canonical SMILES for benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl)C(=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate?
The InChIKey is LRALUUXQMZGECW-BYKCBHBLSA-N. The full InChI is InChI=1S/C32H31ClN4O2/c1-4-23(3)30(31(38)39-37-29-17-11-10-16-28(29)35-36-37)34-32(24-12-6-5-7-13-24,25-20-18-22(2)19-21-25)26-14-8-9-15-27(26)33/h5-21,23,30,34H,4H2,1-3H3/t23-,30-,32?/m0/s1.
What are the key properties of benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate?
benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate has a molecular weight of 539.08 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate is sourced from PubChem (CID 51341295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).